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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:25:56 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037191

Secondary Accession Numbers

HMDB37191

Metabolite Identification

Common Name

Rhodinyl phenylacetate

Description

Rhodinyl phenylacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Rhodinyl phenylacetate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037191
     RDKit          3D
Rhodinyl phenylacetate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -6.2774    0.4268   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    0.9174    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    2.3336    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.1118    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -1.2709    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -2.2231    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.9275   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.6704   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0756    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.9233   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -0.1160    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    0.1598    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.3188   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.9801    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.1259    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    2.1387   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    2.2074   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    1.2790   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.2648   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    0.1988    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827    1.0139   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.6007   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761    2.6027    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    2.9497    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    2.4134    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.6053    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.1715    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -1.6890    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2686   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.4613    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -3.2357    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -3.0101   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.5987   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -1.9275   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -2.3315   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.0866    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.5300    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.3885   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.9264   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.9991    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.5223    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    2.8599   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    3.0097   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.3631   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.4551   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -0.6192    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
M  END


  Mrv0541 05061309372D          

 20 20  0  0  0  0            999 V2000
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 13 12  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037191

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3

> <INCHI_KEY>
SKZDJVXLRPCFQC-UHFFFAOYSA-N

> <FORMULA>
C18H26O2

> <MOLECULAR_WEIGHT>
274.3978

> <EXACT_MASS>
274.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45923269141734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethyloct-7-en-1-yl 2-phenylacetate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.0854542176666655

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.086224914183061

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.28699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloct-7-en-1-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037191
     RDKit          3D
Rhodinyl phenylacetate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -6.2774    0.4268   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    0.9174    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    2.3336    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.1118    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -1.2709    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -2.2231    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.9275   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.6704   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0756    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.9233   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -0.1160    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    0.1598    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.3188   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.9801    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.1259    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    2.1387   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    2.2074   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    1.2790   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.2648   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    0.1988    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827    1.0139   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.6007   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761    2.6027    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    2.9497    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    2.4134    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.6053    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.1715    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -1.6890    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2686   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.4613    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -3.2357    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -3.0101   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.5987   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -1.9275   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -2.3315   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.0866    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.5300    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.3885   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.9264   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.9991    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.5223    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    2.8599   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    3.0097   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.3631   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.4551   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -0.6192    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.671  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.338  11.550   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    6                                                       
CONECT    5    4   10                                                       
CONECT    6    4   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   15                                                       
CONECT    9    7   16                                                       
CONECT   10    5   17                                                       
CONECT   11    6   17                                                       
CONECT   12   13   16                                                       
CONECT   13   12   20                                                       
CONECT   14   17   18                                                       
CONECT   15    1    2    8                                                  
CONECT   16    3    9   12                                                  
CONECT   17   10   11   14                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0037191
HETATM    1  C1  UNL     1      -6.277   0.427  -0.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.202   0.917   0.580  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.240   2.334   1.041  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.944   0.112   0.797  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.103  -1.271   0.268  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.995  -2.223   0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.653  -1.928  -0.077  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.559  -1.670  -1.547  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.750  -1.076   0.758  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.553  -0.923  -0.010  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.474  -0.116   0.733  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.733   0.160   0.227  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.035  -0.319  -0.895  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.731   0.980   0.933  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.988   1.126   0.189  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.239   2.139  -0.711  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.449   2.207  -1.371  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.454   1.279  -1.167  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.195   0.265  -0.262  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.985   0.199   0.397  1.00  0.00           C  
HETATM   21  H1  UNL     1      -7.183   1.014  -0.156  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.266  -0.601  -0.343  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.276   2.603   1.281  1.00  0.00           H  
HETATM   24  H4  UNL     1      -4.869   2.950   0.186  1.00  0.00           H  
HETATM   25  H5  UNL     1      -4.558   2.413   1.917  1.00  0.00           H  
HETATM   26  H6  UNL     1      -3.128   0.605   0.199  1.00  0.00           H  
HETATM   27  H7  UNL     1      -3.649   0.172   1.852  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.021  -1.689   0.800  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.433  -1.269  -0.804  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.857  -2.461   1.565  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.365  -3.236   0.073  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.138  -3.010  -0.023  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.726  -0.599  -1.795  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.560  -1.928  -1.902  1.00  0.00           H  
HETATM   35  H15 UNL     1      -2.283  -2.331  -2.060  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.168  -0.087   0.934  1.00  0.00           H  
HETATM   37  H17 UNL     1      -0.555  -1.530   1.764  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.368  -0.389  -0.946  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.996  -1.926  -0.156  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.324   1.999   1.185  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.972   0.522   1.930  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.437   2.860  -0.859  1.00  0.00           H  
HETATM   43  H23 UNL     1       6.637   3.010  -2.079  1.00  0.00           H  
HETATM   44  H24 UNL     1       8.393   1.363  -1.703  1.00  0.00           H  
HETATM   45  H25 UNL     1       7.988  -0.455  -0.111  1.00  0.00           H  
HETATM   46  H26 UNL     1       5.806  -0.619   1.111  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3    4
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8    9   32
CONECT    8   33   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   40   41
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   46
END

HMDB0037191
     RDKit          3D
Rhodinyl phenylacetate
 46 46  0  0  0  0  0  0  0  0999 V2000
   -6.2774    0.4268   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    0.9174    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398    2.3336    1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437    0.1118    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1031   -1.2709    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948   -2.2231    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532   -1.9275   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5589   -1.6704   -1.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -1.0756    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.9233   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744   -0.1160    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329    0.1598    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.3188   -0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    0.9801    0.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    1.1259    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392    2.1387   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491    2.2074   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    1.2790   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954    0.2648   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    0.1988    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1827    1.0139   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662   -0.6007   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761    2.6027    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    2.9497    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579    2.4134    1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    0.6053    0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    0.1715    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -1.6890    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4333   -1.2686   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.4613    1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -3.2357    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -3.0101   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258   -0.5987   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -1.9275   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -2.3315   -2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -0.0866    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.5300    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -0.3885   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.9264   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.9991    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719    0.5223    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    2.8599   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    3.0097   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    1.3631   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884   -0.4551   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065   -0.6192    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rhodinyl phenylacetic acid	Generator
(S)-3,7-Dimethyl-7-octenyl benzeneacetate	HMDB
(S)-3,7-Dimethyloct-7-enyl phenylacetate	HMDB
3,7-Dimethyl-7-octen-1-yl phenylacetate	HMDB
3,7-Dimethyl-7-octenyl ester(S)-benzeneacetic acid	HMDB
3,7-Dimethyl-7-octenyl phenylacetate	HMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester	HMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester (8ci)	HMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octen-1-yl ester	HMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octenyl ester	HMDB
FEMA 2985	HMDB
Phenylacetic acid 3,7-dimethyl-7-octenyl ester	HMDB

Chemical Formula

C₁₈H₂₆O₂

Average Molecular Weight

274.3978

Monoisotopic Molecular Weight

274.193280076

IUPAC Name

3,7-dimethyloct-7-en-1-yl 2-phenylacetate

Traditional Name

3,7-dimethyloct-7-en-1-yl 2-phenylacetate

CAS Registry Number

10486-14-3

SMILES

CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3

InChI Key

SKZDJVXLRPCFQC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm (HMDB: HMDB0037191)
Cell membrane (HMDB: HMDB0037191)

Biofluid or Excreta

Urine (HMDB: HMDB0037191)

Cellular substructure

Extracellular (HMDB: HMDB0037191)
Membrane (HMDB: HMDB0037191)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037191)

Source

Endogenous

Endogenous (HMDB: HMDB0037191)

Animal

Animal (HMDB: HMDB0037191)

Exogenous

Food

Food (HMDB: HMDB0037191)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0037191)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0037191)

Cellular process

Cell signaling (HMDB: HMDB0037191)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0037191)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0037191)

Nutrient

Nutrient (HMDB: HMDB0037191)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037191)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037191)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.99	ALOGPS
logP	5.09	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.29 m³·mol⁻¹	ChemAxon
Polarizability	33.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.018	31661259
DarkChem	[M-H]-	164.952	31661259
DeepCCS	[M+H]+	168.406	30932474
DeepCCS	[M-H]-	166.048	30932474
DeepCCS	[M-2H]-	198.934	30932474
DeepCCS	[M+Na]+	174.499	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.2	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	173.2	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	174.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rhodinyl phenylacetate	CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1	2503.7	Standard polar	33892256
Rhodinyl phenylacetate	CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1	1817.2	Standard non polar	33892256
Rhodinyl phenylacetate	CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1	1985.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rhodinyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-254537f191d1fbb86779	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rhodinyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Positive-QTOF	splash10-004i-2790000000-d49e0f8fd21249b187cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Positive-QTOF	splash10-014u-6910000000-767ce4462a3635d2874b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Positive-QTOF	splash10-066u-9100000000-6ca71e7ead6eb8b806ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Negative-QTOF	splash10-00xr-1980000000-c39a5093fefad5e320ab	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Negative-QTOF	splash10-014r-1910000000-5c5b9eafd043a5a44697	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Negative-QTOF	splash10-014u-4900000000-7e5a0a8148aab2347537	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Negative-QTOF	splash10-00di-0190000000-2683526c224f799900ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Negative-QTOF	splash10-006x-9530000000-229c027413ffea7537f4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Negative-QTOF	splash10-0006-9300000000-0005fecce75b17e94af1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Positive-QTOF	splash10-004i-6490000000-7d04e63c394be233e589	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Positive-QTOF	splash10-00kf-9400000000-acc7a1b7bccc8dcd6451	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Positive-QTOF	splash10-0006-9200000000-8c8511bfb197428be71a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016193

KNApSAcK ID

Not Available

Chemspider ID

55441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61521

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Rhodinyl phenylacetate (HMDB0037191)

MOL for HMDB0037191 (Rhodinyl phenylacetate)

3D MOL for HMDB0037191 (Rhodinyl phenylacetate)

3D SDF for HMDB0037191 (Rhodinyl phenylacetate)

3D-SDF for HMDB0037191 (Rhodinyl phenylacetate)

PDB for HMDB0037191 (Rhodinyl phenylacetate)

3D PDB for HMDB0037191 (Rhodinyl phenylacetate)

SMILES for HMDB0037191 (Rhodinyl phenylacetate)

INCHI for HMDB0037191 (Rhodinyl phenylacetate)

Structure for HMDB0037191 (Rhodinyl phenylacetate)

3D Structure for HMDB0037191 (Rhodinyl phenylacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra